823-94-9 2,4,6-Trimethyl-1,3,5-triazine

Introduction

CAS No. :	823-94-9	MDL No. :	MFCD00456896
Formula :	C6H9N3	Boiling Point :	-
Linear Structure Formula :	N3C3(CH3)3	InChI Key :	LASVAZQZFYZNPK-UHFFFAOYSA-N
M.W :	123.16	Pubchem ID :	13208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.73
TPSA :	38.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	1.8 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	3.26 mg/ml ; 0.0265 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.495 mg/ml ; 0.00402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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